2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid

C12H18N4O3S — CID 107297367

IUPAC2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
SMILESCn1cc(C(NC(=O)NCC2CCSC2)C(=O)O)cn1
InChIInChI=1S/C12H18N4O3S/c1-16-6-9(5-14-16)10(11(17)18)15-12(19)13-4-8-2-3-20-7-8/h5-6,8,10H,2-4,7H2,1H3,(H,17,18)(H2,13,15,19)
InChIKeyFJDJFVNDNVOTCN-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.60
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid

2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid (PubChem CID 107297367) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
PubChem CID107297367
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
SMILESCn1cc(C(NC(=O)NCC2CCSC2)C(=O)O)cn1
InChIInChI=1S/C12H18N4O3S/c1-16-6-9(5-14-16)10(11(17)18)15-12(19)13-4-8-2-3-20-7-8/h5-6,8,10H,2-4,7H2,1H3,(H,17,18)(H2,13,15,19)
InChIKeyFJDJFVNDNVOTCN-UHFFFAOYSA-N
XLogP0.60
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289236
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid (CID 107297367) is 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid is Cn1cc(C(NC(=O)NCC2CCSC2)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The InChIKey is FJDJFVNDNVOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-16-6-9(5-14-16)10(11(17)18)15-12(19)13-4-8-2-3-20-7-8/h5-6,8,10H,2-4,7H2,1H3,(H,17,18)(H2,13,15,19).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid has a molecular weight of 298.37 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid is sourced from PubChem (CID 107297367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).